1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride

C105H153Cl2F5N8O35 — CID 159295765

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride (PubChem CID 159295765) has the molecular formula C105H153Cl2F5N8O35 and a molecular weight of 2253.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 159295765
• Molecular Formula: C105H153Cl2F5N8O35
• Molecular Weight: 2253.30 g/mol
• Exact Mass: 2250.97
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)[C@@H](N)[C@@H](C)OC.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC.CO[C@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.Cl.Oc1ccc(F)cc1
• InChI: InChI=1S/C22H31FN2O7.C17H23FN2O5.C17H22FNO5.C12H14FNO3.C11H19NO5.C11H20O5.C9H17NO4.C6H5FO.2ClH/c1-13(29-5)18(24-21(28)32-22(2,3)4)19(26)25-12-16(11-17(25)20(27)30-6)31-15-9-7-14(23)8-10-15;1-10(23-2)15(19)16(21)20-9-13(8-14(20)17(22)24-3)25-12-6-4-11(18)5-7-12;1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12;1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-7(15-5)8(10(13)14)6-9(12)16-11(2,3)4;1-6(7(11)12)10(5)8(13)14-9(2,3)4;7-5-1-3-6(8)4-2-5;;/h7-10,13,16-18H,11-12H2,1-6H3,(H,24,28);4-7,10,13-15H,8-9,19H2,1-3H3;5-8,13-14H,9-10H2,1-4H3;2-5,10-11,14H,6-7H2,1H3;7-8,13H,5-6H2,1-4H3;7-8H,6H2,1-5H3,(H,13,14);6H,1-5H3,(H,11,12);1-4,8H;2*1H/t13-,16+,17+,18+;10-,13+,14+,15+;13-,14-;10-,11-;2*7-,8+;6-;;;/m1100110.../s1
• InChIKey: IHNQUTHSEHFNDH-YTJNKCQQSA-N
• XLogP: 12.53
• TPSA: 543.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2253.30
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride (CID 159295765) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)[C@@H](N)[C@@H](C)OC.COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC.CO[C@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.Cl.Oc1ccc(F)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?

The InChIKey is IHNQUTHSEHFNDH-YTJNKCQQSA-N. The full InChI is InChI=1S/C22H31FN2O7.C17H23FN2O5.C17H22FNO5.C12H14FNO3.C11H19NO5.C11H20O5.C9H17NO4.C6H5FO.2ClH/c1-13(29-5)18(24-21(28)32-22(2,3)4)19(26)25-12-16(11-17(25)20(27)30-6)31-15-9-7-14(23)8-10-15;1-10(23-2)15(19)16(21)20-9-13(8-14(20)17(22)24-3)25-12-6-4-11(18)5-7-12;1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12;1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-7(15-5)8(10(13)14)6-9(12)16-11(2,3)4;1-6(7(11)12)10(5)8(13)14-9(2,3)4;7-5-1-3-6(8)4-2-5;;/h7-10,13,16-18H,11-12H2,1-6H3,(H,24,28);4-7,10,13-15H,8-9,19H2,1-3H3;5-8,13-14H,9-10H2,1-4H3;2-5,10-11,14H,6-7H2,1H3;7-8,13H,5-6H2,1-4H3;7-8H,6H2,1-5H3,(H,13,14);6H,1-5H3,(H,11,12);1-4,8H;2*1H/t13-,16+,17+,18+;10-,13+,14+,15+;13-,14-;10-,11-;2*7-,8+;6-;;;/m1100110.../s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride has a molecular weight of 2253.30 g/mol, XLogP of 12.53, 27 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 159295765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).